2-(2-hexyldecoxy)-6,7-dihydronaphthalene-1-carbaldehyde

C27H42O2 — CID 143291133

IUPAC2-(2-hexyldecoxy)-6,7-dihydronaphthalene-1-carbaldehyde
SMILESCCCCCCCCC(CCCCCC)COc1ccc2c(c1C=O)=CCCC=2
InChIInChI=1S/C27H42O2/c1-3-5-7-9-10-12-16-23(15-11-8-6-4-2)22-29-27-20-19-24-17-13-14-18-25(24)26(27)21-28/h17-21,23H,3-16,22H2,1-2H3
InChIKeyBBAODCIENROHIF-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.57
Rot. Bonds16

About 2-(2-hexyldecoxy)-6,7-dihydronaphthalene-1-carbaldehyde

2-(2-hexyldecoxy)-6,7-dihydronaphthalene-1-carbaldehyde (PubChem CID 143291133) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is 2-(2-hexyldecoxy)-6,7-dihydronaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name2-(2-hexyldecoxy)-6,7-dihydronaphthalene-1-carbaldehyde
PubChem CID143291133
Molecular FormulaC27H42O2
Molecular Weight398.63 g/mol
Exact Mass398.32
IUPAC Name2-(2-hexyldecoxy)-6,7-dihydronaphthalene-1-carbaldehyde
SMILESCCCCCCCCC(CCCCCC)COc1ccc2c(c1C=O)=CCCC=2
InChIInChI=1S/C27H42O2/c1-3-5-7-9-10-12-16-23(15-11-8-6-4-2)22-29-27-20-19-24-17-13-14-18-25(24)26(27)21-28/h17-21,23H,3-16,22H2,1-2H3
InChIKeyBBAODCIENROHIF-UHFFFAOYSA-N
XLogP6.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde
CID 11666260
2,2-dimethyl-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde
CID 134970326
(5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione
CID 11989825
8-(dibromomethylidene)-4-octoxy-5,8a-dihydro-1H-naphthalene-1-carbaldehyde
CID 57108229
(5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione
CID 68424034
Ethyl 6-forrnyl-7-(4-methoxy-carbonylphenyl)heptanoate
CID 86618864
2-(1,3-Dimethylisochromen-3-yl)cyclohexene-1-carbaldehyde
CID 87967994
(2S)-2-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-5-methyl-3,4-dihydro-2H-pyran-6-carbaldehyde
CID 89107319
3,5-Bis[7-methyl-2-(3-methylhexyl)decoxy]cyclohexa-1,3-diene-1-carbaldehyde
CID 89798391
14-Oxatetracyclo[9.8.0.02,7.012,17]nonadeca-1,3,5,7,9,12(17),15-heptaen-19-one
CID 91106274
(4aR)-4,4,5-trimethyl-3-[(3Z)-penta-1,3-dien-2-yl]oxy-2-prop-2-enyl-4a,8a-dihydronaphthalen-1-one
CID 118984009
6-Methyl-2,3,5,6-tetrahydrochromen-4-one
CID 123425250

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexyldecoxy)-6,7-dihydronaphthalene-1-carbaldehyde?
The IUPAC name of 2-(2-hexyldecoxy)-6,7-dihydronaphthalene-1-carbaldehyde (CID 143291133) is 2-(2-hexyldecoxy)-6,7-dihydronaphthalene-1-carbaldehyde.
What is the SMILES notation for 2-(2-hexyldecoxy)-6,7-dihydronaphthalene-1-carbaldehyde?
The canonical SMILES for 2-(2-hexyldecoxy)-6,7-dihydronaphthalene-1-carbaldehyde is CCCCCCCCC(CCCCCC)COc1ccc2c(c1C=O)=CCCC=2.
What is the InChIKey of 2-(2-hexyldecoxy)-6,7-dihydronaphthalene-1-carbaldehyde?
The InChIKey is BBAODCIENROHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O2/c1-3-5-7-9-10-12-16-23(15-11-8-6-4-2)22-29-27-20-19-24-17-13-14-18-25(24)26(27)21-28/h17-21,23H,3-16,22H2,1-2H3.
What are the key properties of 2-(2-hexyldecoxy)-6,7-dihydronaphthalene-1-carbaldehyde?
2-(2-hexyldecoxy)-6,7-dihydronaphthalene-1-carbaldehyde has a molecular weight of 398.63 g/mol, XLogP of 6.57, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexyldecoxy)-6,7-dihydronaphthalene-1-carbaldehyde is sourced from PubChem (CID 143291133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).